Discrete gradients in short-range molecular dynamics simulations

V Grimm and T Kliesch and GRW Quispel, NUMERICAL ALGORITHMS, 96, 1189-1220 (2024).

DOI: 10.1007/s11075-023-01717-4

Discrete gradients (DG) or more exactly discrete gradient methods are time integration schemes that are custom-built to preserve first integrals or Lyapunov functions of a given ordinary differential equation (ODE). In conservative molecular dynamics (MD) simulations, the energy of the system is constant and therefore a first integral of motion. Hence, discrete gradient methods seem to be a natural choice as an integration scheme in conservative molecular dynamics simulations.

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